8-hydroxy-3,7,9-trimethyldeca-2,4,6-trienedioic acid

C13H18O5 — CID 72815168

IUPAC8-hydroxy-3,7,9-trimethyldeca-2,4,6-trienedioic acid
SMILESCC(C=CC=C(C)C(O)C(C)C(=O)O)=CC(=O)O
InChIInChI=1S/C13H18O5/c1-8(7-11(14)15)5-4-6-9(2)12(16)10(3)13(17)18/h4-7,10,12,16H,1-3H3,(H,14,15)(H,17,18)
InChIKeyGQDNQARAYQKEDE-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.60
Rot. Bonds6

About 8-hydroxy-3,7,9-trimethyldeca-2,4,6-trienedioic acid

8-hydroxy-3,7,9-trimethyldeca-2,4,6-trienedioic acid (PubChem CID 72815168) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 8-hydroxy-3,7,9-trimethyldeca-2,4,6-trienedioic acid.

Molecular Properties

Compound Name8-hydroxy-3,7,9-trimethyldeca-2,4,6-trienedioic acid
PubChem CID72815168
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name8-hydroxy-3,7,9-trimethyldeca-2,4,6-trienedioic acid
SMILESCC(C=CC=C(C)C(O)C(C)C(=O)O)=CC(=O)O
InChIInChI=1S/C13H18O5/c1-8(7-11(14)15)5-4-6-9(2)12(16)10(3)13(17)18/h4-7,10,12,16H,1-3H3,(H,14,15)(H,17,18)
InChIKeyGQDNQARAYQKEDE-UHFFFAOYSA-N
XLogP1.60
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-3,7,9-trimethyldeca-2,4,6-trienedioic acid?
The IUPAC name of 8-hydroxy-3,7,9-trimethyldeca-2,4,6-trienedioic acid (CID 72815168) is 8-hydroxy-3,7,9-trimethyldeca-2,4,6-trienedioic acid.
What is the SMILES notation for 8-hydroxy-3,7,9-trimethyldeca-2,4,6-trienedioic acid?
The canonical SMILES for 8-hydroxy-3,7,9-trimethyldeca-2,4,6-trienedioic acid is CC(C=CC=C(C)C(O)C(C)C(=O)O)=CC(=O)O.
What is the InChIKey of 8-hydroxy-3,7,9-trimethyldeca-2,4,6-trienedioic acid?
The InChIKey is GQDNQARAYQKEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-8(7-11(14)15)5-4-6-9(2)12(16)10(3)13(17)18/h4-7,10,12,16H,1-3H3,(H,14,15)(H,17,18).
What are the key properties of 8-hydroxy-3,7,9-trimethyldeca-2,4,6-trienedioic acid?
8-hydroxy-3,7,9-trimethyldeca-2,4,6-trienedioic acid has a molecular weight of 254.28 g/mol, XLogP of 1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-3,7,9-trimethyldeca-2,4,6-trienedioic acid is sourced from PubChem (CID 72815168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).